PubChemLite - Beta-pc-m6 (C27H35NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3C(=C[C@H]([C@H](O3)C(C)(C)O)O)[C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C

InChI

InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21+,22-,24-,26-,27+/m0/s1

InChIKey

FROHWGGMFSFTTA-PEYQONPESA-N

Compound name

(1S,2S,5S,7S,8R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	422.26898	205.7
[M+Na]+	444.25092	212.8
[M-H]-	420.25442	208.4
[M+NH4]+	439.29552	223.9
[M+K]+	460.22486	205.5
[M+H-H2O]+	404.25896	198.9
[M+HCOO]-	466.25990	208.6
[M+CH3COO]-	480.27555	212.5
[M+Na-2H]-	442.23637	206.0
[M]+	421.26115	202.5
[M]-	421.26225	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.26898

205.7

[M+Na]+

444.25092

212.8

[M-H]-

420.25442

208.4

[M+NH4]+

439.29552

223.9

[M+K]+

460.22486

205.5

[M+H-H2O]+

404.25896

198.9

[M+HCOO]-

466.25990

208.6

[M+CH3COO]-

480.27555

212.5

[M+Na-2H]-

442.23637

206.0

[M]+

421.26115

202.5

[M]-

421.26225

202.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Beta-pc-m6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe